GENERAL INFO

Title: 000299940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18BrNO4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.23493948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2423 -2.6509 -1.8343 3.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7062 -159.8763 -165.6794 11.5151 10.3605 -6.0433

JOB |

Energies

Energy Value Units
SCF Done: -1500.23480776 Eh
Zero-point correction 0.323308 Eh
Thermal correction to Energy 0.350257 Eh
Thermal correction to Enthalpy 0.351201 Eh
Thermal correction to Gibbs Free Energy 0.260633 Eh
Sum of electronic and zero-point Energies -1499.911500 Eh
Sum of electronic and thermal Energies -1499.884551 Eh
Sum of electronic and thermal Enthalpies -1499.883607 Eh
Sum of electronic and thermal Free Energies -1499.974175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3716 -0.2447 3.2017 3.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7147 -157.1138 -173.2172 5.9769 -12.6611 4.4829

Report data Creative Commons License
This HTML file Creative Commons License